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La2PmEr3

Alexandria ALEX

Alex-ID: agm017010342 · Space group: P-31m (#162)

Basic Information

Formula
La2PmEr3
Alex-ID
agm017010342
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
395.68
ų
Cell a
6.2823
Å
Cell b
6.2823
Å
Cell c
11.5764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmEr3
La
4.00 · 33.3%
Pm
2.00 · 16.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-56.5799
eV
Raw total energy
-56.5799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
14.8467
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_703_spg12

Decomposition

PmEr2 LaPm LaEr2

Computed at

2024-12-11 00:29:53

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017010342).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017010342
data_agm017010342
_cell_length_a     6.28228
_cell_length_b     6.28228
_cell_length_c     11.57643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.67636
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Er1 Er 0.00000 0.66666 0.24885 1.00000
  Er2 Er 0.66666 0.66666 0.75115 1.00000
  Er3 Er 0.00000 0.33334 0.75115 1.00000
  Er4 Er 0.66666 0.00000 0.24885 1.00000
  Er5 Er 0.33334 0.33334 0.24885 1.00000
  Er6 Er 0.33334 0.00000 0.75115 1.00000
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